PubChemLite - Schembl6161220 (C30H38Cl2N4O3S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC(=O)NC(=O)OCC1=NC(=C(N1CC2=CC=NC=C2)SC3=CC(=CC(=C3)Cl)Cl)C(C)C

InChI

InChI=1S/C30H38Cl2N4O3S/c1-4-5-6-7-8-9-10-11-27(37)35-30(38)39-20-26-34-28(21(2)3)29(36(26)19-22-12-14-33-15-13-22)40-25-17-23(31)16-24(32)18-25/h12-18,21H,4-11,19-20H2,1-3H3,(H,35,37,38)

InChIKey

JSLASUNOWCDDKH-UHFFFAOYSA-N

Compound name

[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl N-decanoylcarbamate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	605.21144	243.4
[M+Na]+	627.19338	247.8
[M-H]-	603.19688	248.2
[M+NH4]+	622.23798	245.8
[M+K]+	643.16732	239.5
[M+H-H2O]+	587.20142	232.9
[M+HCOO]-	649.20236	245.2
[M+CH3COO]-	663.21801	257.9
[M+Na-2H]-	625.17883	234.7
[M]+	604.20361	255.2
[M]-	604.20471	255.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.21144

243.4

[M+Na]+

627.19338

247.8

[M-H]-

603.19688

248.2

[M+NH4]+

622.23798

245.8

[M+K]+

643.16732

239.5

[M+H-H2O]+

587.20142

232.9

[M+HCOO]-

649.20236

245.2

[M+CH3COO]-

663.21801

257.9

[M+Na-2H]-

625.17883

234.7

[M]+

604.20361

255.2

[M]-

604.20471

255.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl6161220

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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